NPASS drugs

Drug Information

Drug ID:	NPD2264
Drug Name:	Gadodiamide
Molecular Formula:	C16H29N5O8.Gd
Canonical SMILES:	CN=C(CN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=NC)[O-])CC(=O)O)[O-].[Gd+3]
Standard InCHI:	InChI=1S/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3
Standard InCHIKey:	HZHFFEYYPYZMNU-UHFFFAOYSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2264

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	420
0.1-0.2	21867
0.2-0.3	7072
0.3-0.4	1134
0.4-0.5	279
0.5-0.6	110
0.6-0.7	8
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6667	NPC260324
Remote Similarity	0.6458	NPC69179
Remote Similarity	0.6444	NPC59650
Remote Similarity	0.62	NPC327250
Remote Similarity	0.6122	NPC216443
Remote Similarity	0.6111	NPC195448
Remote Similarity	0.6	NPC84128
Remote Similarity	0.6	NPC53858
Remote Similarity	0.5965	NPC329181
Remote Similarity	0.5965	NPC319110
Remote Similarity	0.5818	NPC297220
Remote Similarity	0.5714	NPC134570
Remote Similarity	0.5667	NPC316889
Remote Similarity	0.5667	NPC321118
Remote Similarity	0.5614	NPC227850
Remote Similarity	0.5606	NPC315744
Remote Similarity	0.56	NPC1591

Drug Structure

NPD2264 OpenBabel08211701392D 32 30 0 0 0 0 0 0 0 0999 V2000 12.6244 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4282 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 -5.6203 0.0000 Gd 0 1 0 0 0 15 0 0 0 0 0 0 7.4282 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 17 2 3 0 0 0 12 22 1 0 0 0 0 13 18 2 3 0 0 0 13 23 1 0 0 0 0 14 24 2 0 0 0 0 14 25 1 0 0 0 0 15 26 2 0 0 0 0 15 27 1 0 0 0 0 16 28 2 0 0 0 0 16 29 1 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 M CHG 4 22 -1 23 -1 25 -1 30 3 M END $$$$

External Identifiers

TTD
DrugBank	DB00225
ChEMBL
IUPHAR/BPS
PharmaGKB	PA164784027
KEGG Drug
PubChem CID
ChEBI	37333
CAS Number	131410-48-5

Drug Properties

Molecular Weight	416.18
ALogP	-4.307
MLogP	1.79
XLogP	-3.054
HDA	13
HBD	2
Rotatable Bonds	23
TPSA	195.29
RO5 Violation	2